2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine

C45H86N22 — CID 18926677

About 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 18926677) has the molecular formula C45H86N22 and a molecular weight of 935.34 g/mol. Its IUPAC name is 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 18926677
• Molecular Formula: C45H86N22
• Molecular Weight: 935.34 g/mol
• Exact Mass: 934.74
• IUPAC Name: 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine
• SMILES: NCCN(CCN1CCNCC1)c1nc(C2CC3CC2CC3c2nc(N(CCN)CCN3CCNCC3)nc(N(CCN)CCN3CCNCC3)n2)nc(N(CCN)CCN2CCNCC2)n1
• InChI: InChI=1S/C45H86N22/c46-1-13-64(29-25-60-17-5-50-6-18-60)42-54-40(55-43(58-42)65(14-2-47)30-26-61-19-7-51-8-20-61)38-34-37-33-36(38)35-39(37)41-56-44(66(15-3-48)31-27-62-21-9-52-10-22-62)59-45(57-41)67(16-4-49)32-28-63-23-11-53-12-24-63/h36-39,50-53H,1-35,46-49H2
• InChIKey: DOWNGPAJDKYXKH-UHFFFAOYSA-N
• XLogP: -3.96
• TPSA: 255.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.34
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine (CID 18926677) is 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine is NCCN(CCN1CCNCC1)c1nc(C2CC3CC2CC3c2nc(N(CCN)CCN3CCNCC3)nc(N(CCN)CCN3CCNCC3)n2)nc(N(CCN)CCN2CCNCC2)n1.

What is the InChIKey of 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is DOWNGPAJDKYXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86N22/c46-1-13-64(29-25-60-17-5-50-6-18-60)42-54-40(55-43(58-42)65(14-2-47)30-26-61-19-7-51-8-20-61)38-34-37-33-36(38)35-39(37)41-56-44(66(15-3-48)31-27-62-21-9-52-10-22-62)59-45(57-41)67(16-4-49)32-28-63-23-11-53-12-24-63/h36-39,50-53H,1-35,46-49H2.

What are the key properties of 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine?

2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 935.34 g/mol, XLogP of -3.96, 26 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 18926677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).